1-methyl-2-{2-[5-(2-methyl-1H-imidazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1H-1,3-benzodiazole

• ChemBase编号: 594981
• 分子式: C23H22N6
• 平均质量: 382.46098
• 单一同位素质量: 382.19059473
• SMILES: c1(c2c(ncn2CCc2nc3c(n2C)cccc3)c2ccccc2)nc([nH]c1)C
• Canonical SMILES: Cc1[nH]cc(n1)c1n(CCc2nc3c(n2C)cccc3)cnc1c1ccccc1
• InChI: InChI=1S/C23H22N6/c1-16-24-14-19(26-16)23-22(17-8-4-3-5-9-17)25-15-29(23)13-12-21-27-18-10-6-7-11-20(18)28(21)2/h3-11,14-15H,12-13H2,1-2H3,(H,24,26)
• InChIKey: ICUJDKAWBPANJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-{2-[5-(2-methyl-1H-imidazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-{2-[5-(2-methyl-1H-imidazol-4-yl)-4-phenylimidazol-1-yl]ethyl}-1,3-benzodiazole
• 别名: 2-methyl-3'-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-5'-phenyl-1H,3'H-4,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 13.656912
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.41626
• LogD (pH = 7.4): 3.5800037
• Log P: 3.6137855
• 摩尔折射率: 113.1571 cm^3
• 极化性: 46.96333 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.84
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5